General Information of the Compound
Compound ID
CP0394725
Compound Name
(2R)-2-[[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]butanedioic acid
    Show/Hide
Structure
Formula
C27H29N3O5
Molecular Weight
475.545
Canonical SMILES
C[C@@H](N[C@H]1CCN(C1)c1ccc(cc1)C(=O)N[C@H](CC(O)=O)C(O)=O)c1cccc2ccccc12
    Show/Hide
InChI
InChI=1S/C27H29N3O5/c1-17(22-8-4-6-18-5-2-3-7-23(18)22)28-20-13-14-30(16-20)21-11-9-19(10-12-21)26(33)29-24(27(34)35)15-25(31)32/h2-12,17,20,24,28H,13-16H2,1H3,(H,29,33)(H,31,32)(H,34,35)/t17-,20+,24-/m1/s1
    Show/Hide
InChIKey
PFKVMPVULLNISE-VWQFJMCTSA-N
Physicochemical Property
logP
3.427
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
118.97
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
35

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 137658989
ChEMBL ID
CHEMBL4097717
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01916, Extracellular calcium-sensing receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 398.11 nM
   TI
   LI
   LO
   TS